Compound Detail
CHEMBL100777
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COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C)CC3)cc(-c3ccc4ccccc4c3)cc2C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL100777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAFRSDWNZLQCBN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
574.7
MW (Da)
4.21
ALogP
7
HBA
2
HBD
102.4
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.46 | 6.46 | 343.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 2.0 | nM | 8.7 | In vitro inhibition of Matrix metalloprotease-9. | 11677139 |
| Collagenase 3 | IC50 | = | 3.0 | nM | 8.52 | In vitro inhibition of Matrix metalloprotease-13. | 11677139 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 49.0 | nM | 7.31 | In vitro inhibition of TNF-alpha converting enzyme. | 11677139 |
| Interstitial collagenase | IC50 | = | 343.0 | nM | 6.46 | In vitro inhibition of Matrix metalloprotease-1. | 11677139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11677139 | 10.1016/s0960-894x(01)00601-1 | Interstitial collagenase | 1 |
| 11677139 | 10.1016/s0960-894x(01)00601-1 | Matrix metalloproteinase-9 | 1 |
| 11677139 | 10.1016/s0960-894x(01)00601-1 | Collagenase 3 | 1 |
| 11677139 | 10.1016/s0960-894x(01)00601-1 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine